Chemical Components in the PDB

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9RM : Summary

Code

9RM

One-letter code

X

Molecule name

6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one
OpenEye OEToolkits 1.7.6 6-methyl-5-[[3-(trifluoromethyl)phenyl]amino]-4H-1,2,4-triazin-3-one

Formula

C11 H9 F3 N4 O

Formal charge

0

Molecular weight

270.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N=NC(=C(Nc1cc(ccc1)C(F)(F)F)N2)C
SMILES CACTVS 3.385 CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F

IUPAC InChI

InChI=1S/C11H9F3N4O/c1-6-9(16-10(19)18-17-6)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H2,15,16,18,19)

IUPAC InChI key

DDMOHNSTFUBVJB-UHFFFAOYSA-N
9RM

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-05

Last modified at

2015-02-13

Status

Released

Obsoleted

Not Assigned



9RM : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 3.191 2.812 -0.444
2 OAB O OAB N N N 0 3.65 -2.425 0.793
3 FAC F FAC N N N 0 -4.802 -0.756 0.138
4 FAD F FAD N N N 0 -4.252 1.427 -0.251
5 FAE F FAE N N N 0 -3.748 0.463 1.758
6 CAF C CAF N Y N 0 -1.164 -1.82 -1.285
7 CAG C CAG N Y N 0 -0.064 -0.995 -1.166
8 CAH C CAH N Y N 0 -2.389 -1.418 -0.785
9 CAI C CAI N Y N 0 -1.42 0.641 -0.041
10 NAJ N NAJ N N N 0 4.458 0.813 0.201
11 NAK N NAK N N N 0 2.281 -0.773 0.208
12 NAL N NAL N N N 0 0.924 1.079 -0.42
13 NAM N NAM N N N 0 4.568 -0.433 0.496
14 CAN C CAN N N N 0 3.289 1.348 -0.103
15 CAO C CAO N Y N 0 -0.188 0.241 -0.543
16 CAP C CAP N Y N 0 -2.516 -0.19 -0.163
17 CAQ C CAQ N N N 0 2.15 0.55 -0.107
18 CAR C CAR N N N 0 3.508 -1.248 0.509
19 CAS C CAS N N N 0 -3.853 0.244 0.38
20 HAA H HAA N N N 0 4.181 3.266 -0.387
21 HAAA H HAAA N N N 0 2.798 2.925 -1.454
22 HAAB H HAAB N N N 0 2.524 3.306 0.263
23 HAF H HAF N N N 0 -1.069 -2.779 -1.773
24 HAG H HAG N N N 0 0.893 -1.309 -1.557
25 HAH H HAH N N N 0 -3.249 -2.066 -0.879
26 HAI H HAI N N N 0 -1.52 1.6 0.444
27 HNAK H HNAK N N N 0 1.508 -1.359 0.216
28 HNAL H HNAL N N N 0 0.829 2.034 -0.557



9RM : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAN C C sing 1.51 N N
2 OAB CAR O C doub 1.22 N N
3 FAC CAS F C sing 1.4 N N
4 FAD CAS F C sing 1.4 N N
5 FAE CAS F C sing 1.4 N N
6 CAF CAG C C doub 1.38 N Y
7 CAF CAH C C sing 1.38 N Y
8 CAG CAO C C sing 1.39 N Y
9 CAH CAP C C doub 1.38 N Y
10 CAI CAO C C doub 1.39 N Y
11 CAI CAP C C sing 1.38 N Y
12 NAJ NAM N N doub 1.29 N N
13 NAJ CAN N C sing 1.32 N N
14 NAK CAQ N C sing 1.37 N N
15 NAK CAR N C sing 1.35 N N
16 NAL CAO N C sing 1.4 N N
17 NAL CAQ N C sing 1.37 N N
18 NAM CAR N C sing 1.34 N N
19 CAN CAQ C C doub 1.39 N N
20 CAP CAS C C sing 1.51 N N
21 CAA HAA C H sing 1.09 N N
22 CAA HAAA C H sing 1.09 N N
23 CAA HAAB C H sing 1.09 N N
24 CAF HAF C H sing 1.08 N N
25 CAG HAG C H sing 1.08 N N
26 CAH HAH C H sing 1.08 N N
27 CAI HAI C H sing 1.08 N N
28 NAK HNAK N H sing 0.97 N N
29 NAL HNAL N H sing 0.97 N N



9RM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9RM 4d5h Open in New Window Bound ligand 1 1